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Sat Aug 27 08:05:33 CEST 2011

result should be <r> =3D 1.5 au.
However the result from :XOP in the output of lapwdm is 104670.12. I do not
know what the units are. Also, the value of this result seems to vary
strongly with the RMT.

Can anyone help me understand this behaviour or if there is a problem with
lapwdm? I looked through the source code, but could not follow it.

Many thanks,
David.

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Dear All, I have been attempting to use lapwdm to obtain the expecta=
tion value of the radial distribution of orbitals i.e. &lt;r&gt;. I =
have attempted the simplest case that I could think of, the hydrogen atom i=
n a large cell. I used an RMT of 4.5 au so that a fraction 0.99 of the char=
ge lies inside the muffin tin. Then after converged SCF cycles I ran &quot;=
x lapwdm -up&quot; with input:

<br>-9.=A0=A0=A0=A0 Emin cutoff energy<br>1=A0=A0=A0=A0=A0=A0 number of ato=
ms for which density matrix is calculated<br>1 1 0=A0 index of 1st atom, nu=
mber of L=92s, L1<br>11 1=A0=A0 r-index, (l,s)-index<br><br>From the soluti=
on of the Schroedinger equation for a Hydrogen atom, the result should be &=
lt;r&gt; =3D 1.5 au.<br>

However the result from :XOP in the output of lapwdm is 104670.12. I do not=
 know what the units are. Also, the value of this result seems to vary stro=
ngly with the RMT. Can anyone help me understand this behaviour or i=
f there is a problem with lapwdm? I looked through the source code, but cou=
ld not follow it. 
 Many thanks, David.

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